From 253a554e8ea5ded0efe51afc08d64e5283791a61 Mon Sep 17 00:00:00 2001 From: Jiri Pittner Date: Thu, 27 Nov 2025 14:56:22 +0100 Subject: [PATCH] fourindex: added comment/enum --- fourindex.h | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/fourindex.h b/fourindex.h index 06cb7c0..5e42b3d 100644 --- a/fourindex.h +++ b/fourindex.h @@ -133,7 +133,7 @@ typedef enum { T2ijab_unitary=7, T2IjAb_unitary=8, antisymtwoelectronrealdiracAB=9,rdm2AB=9,twoelectroncomplexmullikan_without_conjugation=9, - twoelectronrealmullikanreducedsymAA=10, + twoelectronrealmullikanreducedsymAA=10, rdm2SS=10, twoelectronrealmullikanreducedsymAB=11, twoelectroncomplexmullikan=12, } fourindexsymtype; //only permutation-nonequivalent elements are stored @@ -155,7 +155,7 @@ static const int fourindex_permutations[fourindex_n_symmetrytypes][max_fourindex {{0,1,2,3,1},{2,3,0,1,-1}}, //T2IjAb_unitary (antihermitian exponent) {{0,1,2,3,1},{2,3,0,1,1}}, //antisymtwoelectronrealdiracAB {{0,1,2,3,1},{2,3,0,1,1},{1,0,3,2,1},{3,2,1,0,1}}, //twoelectronrealmullikanreducedsymAA (e.g. unitary downfolded CC eff. integrals) - {{0,1,2,3,1},{1,0,3,2,1}}, //twoelectronrealmullikanreducedsymAB (e.g. unitary downfolded CC eff. integrals) + {{0,1,2,3,1},{1,0,3,2,1}}, //twoelectronrealmullikanreducedsymAB (e.g. unitary downfolded CC eff. integrals, or RDM2 spin-summed) {{0,1,2,3,1},{2,3,0,1,1},{1,0,3,2,2},{3,2,1,0,2}}, //twoelectroncomplexmullikan ... 2 means complex conjugation };